4-(1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}ethyl)morpholine

• ChemBase编号: 833781
• 分子式: C19H33ClN4O
• 平均质量: 368.94452
• 单一同位素质量: 368.23428938
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C19H33ClN4O/c1-3-4-5-18-21-17(19(20)22-18)14-23-8-6-16(7-9-23)15(2)24-10-12-25-13-11-24/h15-16H,3-14H2,1-2H3,(H,21,22)
• InChIKey: HQDOWUUMKINNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}ethyl)morpholine
• IUPAC传统名: 4-(1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperidin-4-yl}ethyl)morpholine
• 别名: 4-(1-{1-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-4-piperidinyl}ethyl)morpholine

理论计算性质

JChem

• Acid pKa: 10.323748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3581518
• LogD (pH = 7.4): 1.4671167
• Log P: 2.4729047
• 摩尔折射率: 103.8712 cm^3
• 极化性: 40.71468 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.18
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 7